From 3fb19bcea66476b161bb8c7f21189d5e4746ef4e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 1 Mar 2012 16:48:08 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7873
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp | 338 +++++++++---------
src/Makefile | 7 +
src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp | 206 +++++------
src/OPT/pair_lj_cut_coul_long_tip4p_opt.h | 2 +-
.../pair_lj_cut_coul_long_tip4p_omp.cpp | 159 ++++----
.../pair_lj_cut_coul_long_tip4p_omp.h | 2 +-
.../pair_lj_cut_coul_pppm_tip4p_omp.cpp | 163 +++++----
.../pair_lj_cut_coul_pppm_tip4p_omp.h | 4 +-
8 files changed, 453 insertions(+), 428 deletions(-)
diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
index d9cac1e9e0..f1271f3456 100644
--- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
@@ -90,6 +90,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
double qqrd2e = force->qqrd2e;
+ double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
inum = list->inum;
ilist = list->ilist;
@@ -124,7 +125,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
- // LJ interation based on true rsq
+ // LJ interaction based on true rsq
if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq;
@@ -150,209 +151,213 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
}
// adjust rsq and delxyz for off-site O charge(s) if necessary
+ // but only if they are within reach
+
+ if (rsq < cut_coulsqplus) {
+
+ if (itype == typeO || jtype == typeO) {
+ if (jtype == typeO) {
+ find_M(j,jH1,jH2,xjM);
+ x2 = xjM;
+ } else x2 = x[j];
+ delx = x1[0] - x2[0];
+ dely = x1[1] - x2[1];
+ delz = x1[2] - x2[2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ }
- if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
- find_M(j,jH1,jH2,xjM);
- x2 = xjM;
- } else x2 = x[j];
- delx = x1[0] - x2[0];
- dely = x1[1] - x2[1];
- delz = x1[2] - x2[2];
- rsq = delx*delx + dely*dely + delz*delz;
- }
-
- // Coulombic interaction based on modified rsq
-
- if (rsq < cut_coulsq) {
- r2inv = 1 / rsq;
- if (!ncoultablebits || rsq <= tabinnersq) {
- r = sqrt(rsq);
- grij = g_ewald * r;
- expm2 = exp(-grij*grij);
- t = 1.0 / (1.0 + EWALD_P*grij);
- erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
- prefactor = qqrd2e * qtmp*q[j]/r;
- forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
- if (factor_coul < 1.0) {
- forcecoul -= (1.0-factor_coul)*prefactor;
+ // Coulombic interaction based on modified rsq
+
+ if (rsq < cut_coulsq) {
+ r2inv = 1 / rsq;
+ if (!ncoultablebits || rsq <= tabinnersq) {
+ r = sqrt(rsq);
+ grij = g_ewald * r;
+ expm2 = exp(-grij*grij);
+ t = 1.0 / (1.0 + EWALD_P*grij);
+ erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+ prefactor = qqrd2e * qtmp*q[j]/r;
+ forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+ if (factor_coul < 1.0) {
+ forcecoul -= (1.0-factor_coul)*prefactor;
+ }
+ } else {
+ union_int_float_t rsq_lookup;
+ rsq_lookup.f = rsq;
+ itable = rsq_lookup.i & ncoulmask;
+ itable >>= ncoulshiftbits;
+ fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+ table = ftable[itable] + fraction*dftable[itable];
+ forcecoul = qtmp*q[j] * table;
+ if (factor_coul < 1.0) {
+ table = ctable[itable] + fraction*dctable[itable];
+ prefactor = qtmp*q[j] * table;
+ forcecoul -= (1.0-factor_coul)*prefactor;
+ }
}
- } else {
- union_int_float_t rsq_lookup;
- rsq_lookup.f = rsq;
- itable = rsq_lookup.i & ncoulmask;
- itable >>= ncoulshiftbits;
- fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
- table = ftable[itable] + fraction*dftable[itable];
- forcecoul = qtmp*q[j] * table;
- if (factor_coul < 1.0) {
- table = ctable[itable] + fraction*dctable[itable];
- prefactor = qtmp*q[j] * table;
- forcecoul -= (1.0-factor_coul)*prefactor;
- }
- }
- cforce = forcecoul * r2inv;
-
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
+ cforce = forcecoul * r2inv;
+
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
- n = 0;
+ n = 0;
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
+ if (itype != typeO) {
+ f[i][0] += delx * cforce;
+ f[i][1] += dely * cforce;
+ f[i][2] += delz * cforce;
- if (vflag) {
- v[0] = x[i][0] * delx * cforce;
- v[1] = x[i][1] * dely * cforce;
- v[2] = x[i][2] * delz * cforce;
- v[3] = x[i][0] * dely * cforce;
- v[4] = x[i][0] * delz * cforce;
- v[5] = x[i][1] * delz * cforce;
- vlist[n++] = i;
- }
+ if (vflag) {
+ v[0] = x[i][0] * delx * cforce;
+ v[1] = x[i][1] * dely * cforce;
+ v[2] = x[i][2] * delz * cforce;
+ v[3] = x[i][0] * dely * cforce;
+ v[4] = x[i][0] * delz * cforce;
+ v[5] = x[i][1] * delz * cforce;
+ vlist[n++] = i;
+ }
- } else {
+ } else {
- fd[0] = delx*cforce;
- fd[1] = dely*cforce;
- fd[2] = delz*cforce;
+ fd[0] = delx*cforce;
+ fd[1] = dely*cforce;
+ fd[2] = delz*cforce;
- delxOM = x[i][0] - x1[0];
- delyOM = x[i][1] - x1[1];
- delzOM = x[i][2] - x1[2];
+ delxOM = x[i][0] - x1[0];
+ delyOM = x[i][1] - x1[1];
+ delzOM = x[i][2] - x1[2];
- ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
- (qdist*qdist);
+ ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
+ (qdist*qdist);
- f1[0] = ddotf * delxOM;
- f1[1] = ddotf * delyOM;
- f1[2] = ddotf * delzOM;
+ f1[0] = ddotf * delxOM;
+ f1[1] = ddotf * delyOM;
+ f1[2] = ddotf * delzOM;
- fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
- fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
- fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
+ fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
+ fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
+ fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
- fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
- fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
- fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
+ fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
+ fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
+ fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
- f[i][0] += fO[0];
- f[i][1] += fO[1];
- f[i][2] += fO[2];
+ f[i][0] += fO[0];
+ f[i][1] += fO[1];
+ f[i][2] += fO[2];
- f[iH1][0] += fH[0];
- f[iH1][1] += fH[1];
- f[iH1][2] += fH[2];
+ f[iH1][0] += fH[0];
+ f[iH1][1] += fH[1];
+ f[iH1][2] += fH[2];
- f[iH2][0] += fH[0];
- f[iH2][1] += fH[1];
- f[iH2][2] += fH[2];
+ f[iH2][0] += fH[0];
+ f[iH2][1] += fH[1];
+ f[iH2][2] += fH[2];
- if (vflag) {
- domain->closest_image(x[i],x[iH1],xH1);
- domain->closest_image(x[i],x[iH2],xH2);
+ if (vflag) {
+ domain->closest_image(x[i],x[iH1],xH1);
+ domain->closest_image(x[i],x[iH2],xH2);
- v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+ v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+ v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+ v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+ v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+ v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
- vlist[n++] = i;
- vlist[n++] = iH1;
- vlist[n++] = iH2;
+ vlist[n++] = i;
+ vlist[n++] = iH1;
+ vlist[n++] = iH2;
+ }
}
- }
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
+ if (jtype != typeO) {
+ f[j][0] -= delx * cforce;
+ f[j][1] -= dely * cforce;
+ f[j][2] -= delz * cforce;
- if (vflag) {
- v[0] -= x[j][0] * delx * cforce;
- v[1] -= x[j][1] * dely * cforce;
- v[2] -= x[j][2] * delz * cforce;
- v[3] -= x[j][0] * dely * cforce;
- v[4] -= x[j][0] * delz * cforce;
- v[5] -= x[j][1] * delz * cforce;
- vlist[n++] = j;
- }
+ if (vflag) {
+ v[0] -= x[j][0] * delx * cforce;
+ v[1] -= x[j][1] * dely * cforce;
+ v[2] -= x[j][2] * delz * cforce;
+ v[3] -= x[j][0] * dely * cforce;
+ v[4] -= x[j][0] * delz * cforce;
+ v[5] -= x[j][1] * delz * cforce;
+ vlist[n++] = j;
+ }
- } else {
+ } else {
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ fd[0] = -delx*cforce;
+ fd[1] = -dely*cforce;
+ fd[2] = -delz*cforce;
- delxOM = x[j][0] - x2[0];
- delyOM = x[j][1] - x2[1];
- delzOM = x[j][2] - x2[2];
+ delxOM = x[j][0] - x2[0];
+ delyOM = x[j][1] - x2[1];
+ delzOM = x[j][2] - x2[2];
- ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
- (qdist*qdist);
+ ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
+ (qdist*qdist);
- f1[0] = ddotf * delxOM;
- f1[1] = ddotf * delyOM;
- f1[2] = ddotf * delzOM;
+ f1[0] = ddotf * delxOM;
+ f1[1] = ddotf * delyOM;
+ f1[2] = ddotf * delzOM;
- fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
- fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
- fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
+ fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
+ fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
+ fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
- fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
- fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
- fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
+ fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
+ fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
+ fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j][0] += fO[0];
+ f[j][1] += fO[1];
+ f[j][2] += fO[2];
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1][0] += fH[0];
+ f[jH1][1] += fH[1];
+ f[jH1][2] += fH[2];
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2][0] += fH[0];
+ f[jH2][1] += fH[1];
+ f[jH2][2] += fH[2];
- if (vflag) {
- domain->closest_image(x[j],x[jH1],xH1);
- domain->closest_image(x[j],x[jH2],xH2);
+ if (vflag) {
+ domain->closest_image(x[j],x[jH1],xH1);
+ domain->closest_image(x[j],x[jH2],xH2);
- v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+ v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+ v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+ v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+ v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+ v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
- vlist[n++] = j;
- vlist[n++] = jH1;
- vlist[n++] = jH2;
+ vlist[n++] = j;
+ vlist[n++] = jH1;
+ vlist[n++] = jH2;
+ }
}
- }
- if (eflag) {
- if (!ncoultablebits || rsq <= tabinnersq)
- ecoul = prefactor*erfc;
- else {
- table = etable[itable] + fraction*detable[itable];
- ecoul = qtmp*q[j] * table;
- }
- if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
- } else ecoul = 0.0;
+ if (eflag) {
+ if (!ncoultablebits || rsq <= tabinnersq)
+ ecoul = prefactor*erfc;
+ else {
+ table = etable[itable] + fraction*detable[itable];
+ ecoul = qtmp*q[j] * table;
+ }
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+ } else ecoul = 0.0;
- if (evflag) ev_tally_list(n,vlist,ecoul,v);
+ if (evflag) ev_tally_list(n,vlist,ecoul,v);
+ }
}
}
}
@@ -401,6 +406,7 @@ void PairLJCutCoulLongTIP4P::init_style()
error->all(FLERR,
"Pair style lj/cut/coul/long/tip4p requires atom attribute q");
if ( (strcmp(force->kspace_style,"pppm/tip4p") != 0) &&
+ (strcmp(force->kspace_style,"pppm/tip4p/omp") != 0) &&
(strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0) )
error->all(FLERR,"Pair style is incompatible with KSpace style");
if (force->bond == NULL)
diff --git a/src/Makefile b/src/Makefile
index 998a29deed..74dfca755e 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -20,6 +20,8 @@ PACKAGE = asphere class2 colloid dipole fld gpu granular kim \
PACKUSER = user-misc user-atc user-awpmd user-cg-cmm \
user-cuda user-eff user-ewaldn user-omp user-reaxc user-sph
+PACKLIB = gpu kim meam poems reax user-atc user-awpmd user-cuda
+
PACKALL = $(PACKAGE) $(PACKUSER)
PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z)
@@ -48,6 +50,7 @@ help:
@echo 'make no-standard remove all standard packages'
@echo 'make yes-user install all user packages'
@echo 'make no-user remove all user packages'
+ @echo 'make no-lib remove all packages with external libs'
@echo ''
@echo 'make package-update replace src files with package files'
@echo 'make package-overwrite replace package files with src files'
@@ -132,6 +135,7 @@ package:
@echo 'make no-standard remove all standard packages'
@echo 'make yes-user install all user packages'
@echo 'make no-user remove all user packages'
+ @echo 'make no-lib remove all packages with external libs'
@echo ''
@echo 'make package-update replace src files with package files'
@echo 'make package-overwrite replace package files with src files'
@@ -155,6 +159,9 @@ yes-user:
no-user:
@for p in $(PACKUSER); do $(MAKE) no-$$p; done
+no-lib:
+ @for p in $(PACKLIB); do $(MAKE) no-$$p; done
+
yes-%:
@if [ ! -e Makefile.package ]; \
then cp Makefile.package.empty Makefile.package; fi
diff --git a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp
index aee802db21..4cb1e11bff 100644
--- a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp
+++ b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp
@@ -77,8 +77,8 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
}
// cache corrected M positions in mpos[]
- double **x = atom->x;
- int *type = atom->type;
+ const double * const * const x = atom->x;
+ const int * const type = atom->type;
for (int i = 0; i < nlocal; i++) {
if (type[i] == typeO) {
find_M(i,h1idx[i],h2idx[i],mpos[i]);
@@ -101,56 +101,30 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
- if (vflag) {
- if (force->newton_pair) return eval<1,1,1,1,0>();
- else return eval<1,1,1,0,0>();
- } else {
- if (force->newton_pair) return eval<1,1,0,1,0>();
- else return eval<1,1,0,0,0>();
- }
+ if (vflag) return eval<1,1,1,1>();
+ else return eval<1,1,1,0>();
} else {
- if (vflag) {
- if (force->newton_pair) return eval<1,0,1,1,0>();
- else return eval<1,0,1,0,0>();
- } else {
- if (force->newton_pair) return eval<1,0,0,1,0>();
- else return eval<1,0,0,0,0>();
- }
+ if (vflag) return eval<1,1,0,1>();
+ else return eval<1,1,0,0>();
}
- } else {
- if (force->newton_pair) return eval<0,0,0,1,0>();
- else return eval<0,0,0,0,0>();
- }
+ } else return eval<1,0,0,0>();
} else {
if (evflag) {
if (eflag) {
- if (vflag) {
- if (force->newton_pair) return eval<1,1,1,1,1>();
- else return eval<1,1,1,0,1>();
- } else {
- if (force->newton_pair) return eval<1,1,0,1,1>();
- else return eval<1,1,0,0,1>();
- }
+ if (vflag) return eval<0,1,1,1>();
+ else return eval<0,1,1,0>();
} else {
- if (vflag) {
- if (force->newton_pair) return eval<1,0,1,1,1>();
- else return eval<1,0,1,0,1>();
- } else {
- if (force->newton_pair) return eval<1,0,0,1,1>();
- else return eval<1,0,0,0,1>();
- }
+ if (vflag) return eval<0,1,0,1>();
+ else return eval<0,1,0,0>();
}
- } else {
- if (force->newton_pair) return eval<0,0,0,1,1>();
- else return eval<0,0,0,0,1>();
- }
+ } else return eval<0,0,0,0>();
}
}
/* ---------------------------------------------------------------------- */
-template < const int EVFLAG, const int EFLAG, const int VFLAG,
- const int NEWTON_PAIR, const int CTABLE >
+template < const int CTABLE, const int EVFLAG,
+ const int EFLAG, const int VFLAG>
void PairLJCutCoulLongTIP4POpt::eval()
{
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
@@ -158,27 +132,27 @@ void PairLJCutCoulLongTIP4POpt::eval()
int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
double fraction,table;
- double delxOM, delyOM, delzOM;
- double r,r2inv,r6inv,forcecoul,forcelj,cforce;
+ double delxOM,delyOM,delzOM;
+ double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc,ddotf;
double v[6],xH1[3],xH2[3];
double fdx,fdy,fdz,f1x,f1y,f1z,fOx,fOy,fOz,fHx,fHy,fHz;
double *x1,*x2;
int *ilist,*jlist,*numneigh,**firstneigh;
- double rsq;
evdwl = ecoul = 0.0;
- double **f = atom->f;
- double **x = atom->x;
- double *q = atom->q;
- int *type = atom->type;
- int nlocal = atom->nlocal;
- double *special_coul = force->special_coul;
- double *special_lj = force->special_lj;
- int newton_pair = force->newton_pair;
- double qqrd2e = force->qqrd2e;
+ const double * const * const x = atom->x;
+ double * const * const f = atom->f;
+ const double * const q = atom->q;
+ const int * const type = atom->type;
+ const int nlocal = atom->nlocal;
+ const double * const special_coul = force->special_coul;
+ const double * const special_lj = force->special_lj;
+ const double qqrd2e = force->qqrd2e;
+ const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
+
double fxtmp,fytmp,fztmp;
inum = list->inum;
@@ -214,34 +188,36 @@ void PairLJCutCoulLongTIP4POpt::eval()
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r2inv = 1.0/rsq;
-
- if (rsq < cut_ljsq[itype][jtype]) {
- r6inv = r2inv*r2inv*r2inv;
- forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
- forcelj *= factor_lj * r2inv;
-
- fxtmp += delx*forcelj;
- fytmp += dely*forcelj;
- fztmp += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ // LJ interaction based on true rsq
- if (EFLAG) {
- evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
- offset[itype][jtype];
- evdwl *= factor_lj;
- } else evdwl = 0.0;
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r2inv = 1.0/rsq;
+ r6inv = r2inv*r2inv*r2inv;
+ forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+ forcelj *= factor_lj * r2inv;
+
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
+
+ if (EFLAG) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+ offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (EVFLAG) ev_tally(i,j,nlocal,/* newton_pair = */ 1,
+ evdwl,0.0,forcelj,delx,dely,delz);
+ }
- if (EVFLAG) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,forcelj,delx,dely,delz);
- }
+ // adjust rsq and delxyz for off-site O charge(s),
+ // but only if they are within reach
- // adjust rsq and delxyz for off-site O charge(s)
+ if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
x2 = mpos[j];
@@ -254,12 +230,12 @@ void PairLJCutCoulLongTIP4POpt::eval()
delz = x1[2] - x2[2];
rsq = delx*delx + dely*dely + delz*delz;
}
-
- // test current rsq against cutoff and compute Coulombic force
+
+ // Coulombic interaction based on modified rsq
if (rsq < cut_coulsq) {
r2inv = 1 / rsq;
- if (!CTABLE || rsq <= tabinnersq) {
+ if (CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
@@ -314,40 +290,40 @@ void PairLJCutCoulLongTIP4POpt::eval()
} else {
- fdx = delx*cforce;
- fdy = dely*cforce;
- fdz = delz*cforce;
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
- delxOM = x[i][0] - x1[0];
- delyOM = x[i][1] - x1[1];
- delzOM = x[i][2] - x1[2];
+ delxOM = x[i][0] - x1[0];
+ delyOM = x[i][1] - x1[1];
+ delzOM = x[i][2] - x1[2];
- ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
+ ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM);
- fOx = fdx - f1x;
- fOy = fdy - f1y;
- fOz = fdz - f1z;
+ fOx = fdx - f1x;
+ fOy = fdy - f1y;
+ fOz = fdz - f1z;
- fHx = 0.5 * f1x;
- fHy = 0.5 * f1y;
- fHz = 0.5 * f1z;
+ fHx = 0.5 * f1x;
+ fHy = 0.5 * f1y;
+ fHz = 0.5 * f1z;
- fxtmp += fOx;
- fytmp += fOy;
- fztmp += fOz;
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
- f[iH1][0] += fHx;
- f[iH1][1] += fHy;
- f[iH1][2] += fHz;
+ f[iH1][0] += fHx;
+ f[iH1][1] += fHy;
+ f[iH1][2] += fHz;
- f[iH2][0] += fHx;
- f[iH2][1] += fHy;
- f[iH2][2] += fHz;
+ f[iH2][0] += fHx;
+ f[iH2][1] += fHy;
+ f[iH2][2] += fHz;
if (VFLAG) {
domain->closest_image(x[i],x[iH1],xH1);
@@ -391,32 +367,32 @@ void PairLJCutCoulLongTIP4POpt::eval()
delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2];
- ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
+ ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM);
- fOx = fdx - f1x;
- fOy = fdy - f1y;
- fOz = fdz - f1z;
+ fOx = fdx - f1x;
+ fOy = fdy - f1y;
+ fOz = fdz - f1z;
- fHx = 0.5 * f1x;
- fHy = 0.5 * f1y;
- fHz = 0.5 * f1z;
+ fHx = 0.5 * f1x;
+ fHy = 0.5 * f1y;
+ fHz = 0.5 * f1z;
f[j][0] += fOx;
f[j][1] += fOy;
f[j][2] += fOz;
- f[jH1][0] += fHx;
- f[jH1][1] += fHy;
- f[jH1][2] += fHz;
+ f[jH1][0] += fHx;
+ f[jH1][1] += fHy;
+ f[jH1][2] += fHz;
- f[jH2][0] += fHx;
- f[jH2][1] += fHy;
- f[jH2][2] += fHz;
+ f[jH2][0] += fHx;
+ f[jH2][1] += fHy;
+ f[jH2][2] += fHz;
if (VFLAG) {
domain->closest_image(x[j],x[jH1],xH1);
@@ -436,7 +412,7 @@ void PairLJCutCoulLongTIP4POpt::eval()
}
if (EFLAG) {
- if (!CTABLE || rsq <= tabinnersq)
+ if (CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc;
else {
table = etable[itable] + fraction*detable[itable];
diff --git a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h
index 5f6f111ae9..4f77ca7c02 100644
--- a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h
+++ b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h
@@ -39,7 +39,7 @@ class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P {
double **mpos; // coordinates corrected for m-shift.
void find_M_permissive(int, int &, int &, double *);
- template < const int, const int, const int, const int, const int >
+ template < const int, const int, const int, const int >
void eval();
};
diff --git a/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp
index 04c225db44..b9d83250c3 100644
--- a/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp
@@ -42,6 +42,11 @@ PairLJCutCoulLongTIP4POMP::PairLJCutCoulLongTIP4POMP(LAMMPS *lmp) :
suffix_flag |= Suffix::OMP;
respa_enable = 0;
+ // TIP4P cannot compute virial as F dot r
+ // due to find_M() finding bonded H atoms which are not near O atom
+
+ no_virial_fdotr_compute = 1;
+
// for caching m-shift corrected positions
maxmpos = 0;
h1idx = h2idx = NULL;
@@ -111,17 +116,28 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
ThrData *thr = fix->get_thr(tid);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+ if (!ncoultablebits) {
if (evflag) {
if (eflag) {
- if (vflag) eval<1,1,1>(ifrom, ito, thr);
- else eval<1,1,0>(ifrom, ito, thr);
+ if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
+ else eval<1,1,1,0>(ifrom, ito, thr);
} else {
- if (vflag) eval<1,0,1>(ifrom, ito, thr);
- else eval<1,0,0>(ifrom, ito, thr);
+ if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
+ else eval<1,1,0,0>(ifrom, ito, thr);
}
- } else {
- eval<0,0,0>(ifrom, ito, thr);
- }
+ } else eval<1,0,0,0>(ifrom, ito, thr);
+ } else {
+ if (evflag) {
+ if (eflag) {
+ if (vflag) eval<0,1,1,1>(ifrom, ito, thr);
+ else eval<0,1,1,0>(ifrom, ito, thr);
+ } else {
+ if (vflag) eval<0,1,0,1>(ifrom, ito, thr);
+ else eval<0,1,0,0>(ifrom, ito, thr);
+ }
+ } else eval<0,0,0,0>(ifrom, ito, thr);
+ }
+
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
@@ -129,7 +145,7 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int VFLAG>
+template <const int CTABLE, const int EVFLAG, const int EFLAG, const int VFLAG>
void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype,itable;
@@ -157,6 +173,8 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
const double * const special_coul = force->special_coul;
const double * const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
+ const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
+
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
@@ -193,34 +211,37 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
- if (rsq < cutsq[itype][jtype]) {
+ // LJ interaction based on true rsq
+ if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq;
- if (rsq < cut_ljsq[itype][jtype]) {
- r6inv = r2inv*r2inv*r2inv;
- forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
- forcelj *= factor_lj * r2inv;
-
- fxtmp += delx*forcelj;
- fytmp += dely*forcelj;
- fztmp += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
-
- if (EFLAG) {
- evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
- offset[itype][jtype];
- evdwl *= factor_lj;
- } else evdwl = 0.0;
+ r6inv = r2inv*r2inv*r2inv;
+ forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+ forcelj *= factor_lj * r2inv;
+
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
+
+ if (EFLAG) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+ offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
+ evdwl,0.0,forcelj,delx,dely,delz,thr);
+ }
- if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
- evdwl,0.0,forcelj,delx,dely,delz,thr);
- }
+ // adjust rsq and delxyz for off-site O charge(s),
+ // but only if they are within reach
- // adjust rsq and delxyz for off-site O charge(s)
+ if (rsq < cut_coulsqplus) {
- if (itype == typeO || jtype == typeO) {
+ if (itype == typeO || jtype == typeO) {
x2 = mpos[j];
jH1 = h1idx[j];
jH2 = h2idx[j];
@@ -235,11 +256,11 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // Coulombic interaction based on modified rsq
if (rsq < cut_coulsq) {
r2inv = 1 / rsq;
- if (!ncoultablebits || rsq <= tabinnersq) {
+ if (CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
@@ -294,40 +315,40 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
} else {
- fdx = delx*cforce;
- fdy = dely*cforce;
- fdz = delz*cforce;
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
- delxOM = x[i][0] - x1[0];
- delyOM = x[i][1] - x1[1];
- delzOM = x[i][2] - x1[2];
+ delxOM = x[i][0] - x1[0];
+ delyOM = x[i][1] - x1[1];
+ delzOM = x[i][2] - x1[2];
- ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
+ ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM);
- fOx = fdx - f1x;
- fOy = fdy - f1y;
- fOz = fdz - f1z;
+ fOx = fdx - f1x;
+ fOy = fdy - f1y;
+ fOz = fdz - f1z;
- fHx = 0.5 * f1x;
- fHy = 0.5 * f1y;
- fHz = 0.5 * f1z;
+ fHx = 0.5 * f1x;
+ fHy = 0.5 * f1y;
+ fHz = 0.5 * f1z;
- fxtmp += fOx;
- fytmp += fOy;
- fztmp += fOz;
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
- f[iH1][0] += fHx;
- f[iH1][1] += fHy;
- f[iH1][2] += fHz;
+ f[iH1][0] += fHx;
+ f[iH1][1] += fHy;
+ f[iH1][2] += fHz;
- f[iH2][0] += fHx;
- f[iH2][1] += fHy;
- f[iH2][2] += fHz;
+ f[iH2][0] += fHx;
+ f[iH2][1] += fHy;
+ f[iH2][2] += fHz;
if (VFLAG) {
domain->closest_image(x[i],x[iH1],xH1);
@@ -371,32 +392,32 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2];
- ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
+ ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM);
- fOx = fdx - f1x;
- fOy = fdy - f1y;
- fOz = fdz - f1z;
+ fOx = fdx - f1x;
+ fOy = fdy - f1y;
+ fOz = fdz - f1z;
- fHx = 0.5 * f1x;
- fHy = 0.5 * f1y;
- fHz = 0.5 * f1z;
+ fHx = 0.5 * f1x;
+ fHy = 0.5 * f1y;
+ fHz = 0.5 * f1z;
f[j][0] += fOx;
f[j][1] += fOy;
f[j][2] += fOz;
- f[jH1][0] += fHx;
- f[jH1][1] += fHy;
- f[jH1][2] += fHz;
+ f[jH1][0] += fHx;
+ f[jH1][1] += fHy;
+ f[jH1][2] += fHz;
- f[jH2][0] += fHx;
- f[jH2][1] += fHy;
- f[jH2][2] += fHz;
+ f[jH2][0] += fHx;
+ f[jH2][1] += fHy;
+ f[jH2][2] += fHz;
if (VFLAG) {
domain->closest_image(x[j],x[jH1],xH1);
@@ -416,7 +437,7 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
- if (!ncoultablebits || rsq <= tabinnersq)
+ if (CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc;
else {
table = etable[itable] + fraction*detable[itable];
diff --git a/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h
index ff49bdcedb..37743abf14 100644
--- a/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h
+++ b/src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h
@@ -46,7 +46,7 @@ class PairLJCutCoulLongTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
void find_M_permissive(int, int &, int &, double *);
private:
- template <int EVFLAG, int EFLAG, int VFLAG>
+ template <int CFLAG, int EVFLAG, int EFLAG, int VFLAG>
void eval(int ifrom, int ito, ThrData * const thr);
};
diff --git a/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp
index 11ad798052..d4c0362723 100644
--- a/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp
@@ -14,7 +14,7 @@
#include "math.h"
#include "pair_lj_cut_coul_pppm_tip4p_omp.h"
-#include "pppm_proxy.h"
+#include "pppm_tip4p_proxy.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
@@ -74,7 +74,7 @@ void PairLJCutCoulPPPMTIP4POMP::init_style()
if (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0)
error->all(FLERR,"kspace style pppm/tip4p/proxy is required with this pair style");
- kspace = static_cast<PPPMProxy *>(force->kspace);
+ kspace = static_cast<PPPMTIP4PProxy *>(force->kspace);
PairLJCutCoulLongTIP4P::init_style();
}
@@ -137,19 +137,29 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
if (tid < nproxy) {
kspace->compute_proxy(eflag,vflag);
} else {
- if (evflag) {
- if (eflag) {
- if (vflag) eval<1,1,1>(ifrom, ito, thr);
- else eval<1,1,0>(ifrom, ito, thr);
- } else {
- if (vflag) eval<1,0,1>(ifrom, ito, thr);
- else eval<1,0,0>(ifrom, ito, thr);
- }
+ if (!ncoultablebits) {
+ if (evflag) {
+ if (eflag) {
+ if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
+ else eval<1,1,1,0>(ifrom, ito, thr);
+ } else {
+ if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
+ else eval<1,1,0,0>(ifrom, ito, thr);
+ }
+ } else eval<1,0,0,0>(ifrom, ito, thr);
} else {
- eval<0,0,0>(ifrom, ito, thr);
+ if (evflag) {
+ if (eflag) {
+ if (vflag) eval<0,1,1,1>(ifrom, ito, thr);
+ else eval<0,1,1,0>(ifrom, ito, thr);
+ } else {
+ if (vflag) eval<0,1,0,1>(ifrom, ito, thr);
+ else eval<0,1,0,0>(ifrom, ito, thr);
+ }
+ } else eval<0,0,0,0>(ifrom, ito, thr);
}
}
-
+
sync_threads();
reduce_thr(this, eflag, vflag, thr, nproxy);
} // end of omp parallel region
@@ -157,7 +167,7 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int VFLAG>
+template <const int CTABLE, const int EVFLAG, const int EFLAG, const int VFLAG>
void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype,itable;
@@ -185,6 +195,8 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
const double * const special_coul = force->special_coul;
const double * const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
+ const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
+
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
@@ -221,34 +233,37 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
- if (rsq < cutsq[itype][jtype]) {
+ // LJ interaction based on true rsq
+ if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq;
- if (rsq < cut_ljsq[itype][jtype]) {
- r6inv = r2inv*r2inv*r2inv;
- forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
- forcelj *= factor_lj * r2inv;
-
- fxtmp += delx*forcelj;
- fytmp += dely*forcelj;
- fztmp += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
-
- if (EFLAG) {
- evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
- offset[itype][jtype];
- evdwl *= factor_lj;
- } else evdwl = 0.0;
+ r6inv = r2inv*r2inv*r2inv;
+ forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+ forcelj *= factor_lj * r2inv;
+
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
+
+ if (EFLAG) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+ offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
+ evdwl,0.0,forcelj,delx,dely,delz,thr);
+ }
- if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
- evdwl,0.0,forcelj,delx,dely,delz,thr);
- }
+ // adjust rsq and delxyz for off-site O charge(s),
+ // but only if they are within reach
- // adjust rsq and delxyz for off-site O charge(s)
+ if (rsq < cut_coulsqplus) {
- if (itype == typeO || jtype == typeO) {
+ if (itype == typeO || jtype == typeO) {
x2 = mpos[j];
jH1 = h1idx[j];
jH2 = h2idx[j];
@@ -263,11 +278,11 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // Coulombic interaction based on modified rsq
if (rsq < cut_coulsq) {
r2inv = 1 / rsq;
- if (!ncoultablebits || rsq <= tabinnersq) {
+ if (CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
@@ -322,40 +337,40 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
} else {
- fdx = delx*cforce;
- fdy = dely*cforce;
- fdz = delz*cforce;
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
- delxOM = x[i][0] - x1[0];
- delyOM = x[i][1] - x1[1];
- delzOM = x[i][2] - x1[2];
+ delxOM = x[i][0] - x1[0];
+ delyOM = x[i][1] - x1[1];
+ delzOM = x[i][2] - x1[2];
- ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
+ ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM);
- fOx = fdx - f1x;
- fOy = fdy - f1y;
- fOz = fdz - f1z;
+ fOx = fdx - f1x;
+ fOy = fdy - f1y;
+ fOz = fdz - f1z;
- fHx = 0.5 * f1x;
- fHy = 0.5 * f1y;
- fHz = 0.5 * f1z;
+ fHx = 0.5 * f1x;
+ fHy = 0.5 * f1y;
+ fHz = 0.5 * f1z;
- fxtmp += fOx;
- fytmp += fOy;
- fztmp += fOz;
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
- f[iH1][0] += fHx;
- f[iH1][1] += fHy;
- f[iH1][2] += fHz;
+ f[iH1][0] += fHx;
+ f[iH1][1] += fHy;
+ f[iH1][2] += fHz;
- f[iH2][0] += fHx;
- f[iH2][1] += fHy;
- f[iH2][2] += fHz;
+ f[iH2][0] += fHx;
+ f[iH2][1] += fHy;
+ f[iH2][2] += fHz;
if (VFLAG) {
domain->closest_image(x[i],x[iH1],xH1);
@@ -399,32 +414,32 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2];
- ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
+ ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM);
- fOx = fdx - f1x;
- fOy = fdy - f1y;
- fOz = fdz - f1z;
+ fOx = fdx - f1x;
+ fOy = fdy - f1y;
+ fOz = fdz - f1z;
- fHx = 0.5 * f1x;
- fHy = 0.5 * f1y;
- fHz = 0.5 * f1z;
+ fHx = 0.5 * f1x;
+ fHy = 0.5 * f1y;
+ fHz = 0.5 * f1z;
f[j][0] += fOx;
f[j][1] += fOy;
f[j][2] += fOz;
- f[jH1][0] += fHx;
- f[jH1][1] += fHy;
- f[jH1][2] += fHz;
+ f[jH1][0] += fHx;
+ f[jH1][1] += fHy;
+ f[jH1][2] += fHz;
- f[jH2][0] += fHx;
- f[jH2][1] += fHy;
- f[jH2][2] += fHz;
+ f[jH2][0] += fHx;
+ f[jH2][1] += fHy;
+ f[jH2][2] += fHz;
if (VFLAG) {
domain->closest_image(x[j],x[jH1],xH1);
@@ -444,7 +459,7 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
- if (!ncoultablebits || rsq <= tabinnersq)
+ if (CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc;
else {
table = etable[itable] + fraction*detable[itable];
diff --git a/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.h b/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.h
index 71da06eb9b..f4a0bf1f53 100644
--- a/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.h
+++ b/src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.h
@@ -48,10 +48,10 @@ class PairLJCutCoulPPPMTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
void find_M_permissive(int, int &, int &, double *);
private:
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+ template <const int, const int, const int, const int>
void eval(int ifrom, int ito, ThrData * const thr);
- class PPPMProxy *kspace;
+ class PPPMTIP4PProxy *kspace;
int nproxy;
};
--
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